GENERAL INFO

Title: 000297257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -705.545055054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5876 -4.4897 0.2761 4.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5869 -89.4352 -81.2047 -0.0765 0.1454 0.4324

JOB |

Energies

Energy Value Units
SCF Done: -705.545056258 Eh
Zero-point correction 0.214934 Eh
Thermal correction to Energy 0.229671 Eh
Thermal correction to Enthalpy 0.230615 Eh
Thermal correction to Gibbs Free Energy 0.172222 Eh
Sum of electronic and zero-point Energies -705.330122 Eh
Sum of electronic and thermal Energies -705.315386 Eh
Sum of electronic and thermal Enthalpies -705.314442 Eh
Sum of electronic and thermal Free Energies -705.372834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6130 4.4760 -0.3422 4.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6334 -89.5301 -81.2372 -0.1906 -0.4207 0.7415

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